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	hartrees
Energy at 0K	-266.122278
Energy at 298.15K	-266.126215
Nuclear repulsion energy	117.603762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3959	3787	113.66
2	A	3780	3616	31.52
3	A	3776	3612	184.51
4	A	3135	2998	10.87
5	A	1827	1748	382.07
6	A	1627	1557	149.81
7	A	1425	1364	4.27
8	A	1319	1262	41.11
9	A	1169	1118	246.37
10	A	1070	1023	3.12
11	A	701	671	172.13
12	A	633	605	57.22
13	A	464	444	113.58
14	A	377	360	204.66
15	A	165	158	2.76
16	A	111	106	20.44
17	A	80	76	36.93
18	A	54	51	134.30

Atom	x (Å)	y (Å)	z (Å)
H1	-1.790	0.447	-0.011
O2	-2.372	-0.326	-0.015
O3	0.207	0.939	0.005
H4	-3.271	0.007	0.038
C5	0.672	-0.178	0.021
O6	1.977	-0.448	-0.010
H7	0.077	-1.097	0.061
H8	2.454	0.396	-0.046

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9676	2.0569	1.5457	2.5400	3.8714	2.4236	4.2445
O2	0.9676		2.8727	0.9601	3.0476	4.3503	2.5684	4.8799
O3	2.0569	2.8727		3.6010	1.2094	2.2480	2.0405	2.3118
H4	1.5457	0.9601	3.6010		3.9471	5.2674	3.5251	5.7388
C5	2.5400	3.0476	1.2094	3.9471		1.3328	1.0955	1.8737
O6	3.8714	4.3503	2.2480	5.2674	1.3328		2.0088	0.9708
H7	2.4236	2.5684	2.0405	3.5251	1.0955	2.0088		2.8095
H8	4.2445	4.8799	2.3118	5.7388	1.8737	0.9708	2.8095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.616	H1	O3	C5	98.767
O2	H1	O3	140.806	O3	C5	O6	124.251
O3	C5	H7	124.493	C5	O6	H8	107.820
O6	C5	H7	111.256

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: B1B95/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.380
2	O	-0.756
3	O	-0.472
4	H	0.368
5	C	0.331
6	O	-0.396
7	H	0.181
8	H	0.365

	x	y	z	Total
	0.936	0.903	0.104	1.305
CHELPG
AIM
ESP

	x	y	z
x	5.201	-0.275	-0.039
y	-0.275	4.243	-0.029
z	-0.039	-0.029	2.845

<r²>	124.473
(<r²>)^1/2	11.157

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)